[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-1,3-dihydroisoindol-2-yl]methyl]-2,6-dimethoxyphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate

C45H46N8O10 — CID 136625962

About [4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-1,3-dihydroisoindol-2-yl]methyl]-2,6-dimethoxyphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate

[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-1,3-dihydroisoindol-2-yl]methyl]-2,6-dimethoxyphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate (PubChem CID 136625962) has the molecular formula C45H46N8O10 and a molecular weight of 858.91 g/mol. Its IUPAC name is [4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-1,3-dihydroisoindol-2-yl]methyl]-2,6-dimethoxyphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-1,3-dihydroisoindol-2-yl]methyl]-2,6-dimethoxyphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
• PubChem CID: 136625962
• Molecular Formula: C45H46N8O10
• Molecular Weight: 858.91 g/mol
• Exact Mass: 858.33
• IUPAC Name: [4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-1,3-dihydroisoindol-2-yl]methyl]-2,6-dimethoxyphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(c1)CN(Cc1cc(OC)c(OC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c(OC)c1)C2
• InChI: InChI=1S/C45H46N8O10/c1-6-46-43(58)41-50-49-40(30-17-29(23(2)3)34(54)18-35(30)55)53(41)27-11-10-25-20-51(21-26(25)16-27)19-24-14-36(61-4)39(37(15-24)62-5)63-45(60)47-32-9-7-8-28-31(32)22-52(44(28)59)33-12-13-38(56)48-42(33)57/h7-11,14-18,23,33,54-55H,6,12-13,19-22H2,1-5H3,(H,46,58)(H,47,60)(H,48,56,57)
• InChIKey: WXPRZNQALWSIHG-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 226.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.91
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-1,3-dihydroisoindol-2-yl]methyl]-2,6-dimethoxyphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?

The IUPAC name of [4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-1,3-dihydroisoindol-2-yl]methyl]-2,6-dimethoxyphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate (CID 136625962) is [4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-1,3-dihydroisoindol-2-yl]methyl]-2,6-dimethoxyphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate.

What is the SMILES notation for [4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-1,3-dihydroisoindol-2-yl]methyl]-2,6-dimethoxyphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?

The canonical SMILES for [4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-1,3-dihydroisoindol-2-yl]methyl]-2,6-dimethoxyphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(c1)CN(Cc1cc(OC)c(OC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c(OC)c1)C2.

What is the InChIKey of [4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-1,3-dihydroisoindol-2-yl]methyl]-2,6-dimethoxyphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?

The InChIKey is WXPRZNQALWSIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N8O10/c1-6-46-43(58)41-50-49-40(30-17-29(23(2)3)34(54)18-35(30)55)53(41)27-11-10-25-20-51(21-26(25)16-27)19-24-14-36(61-4)39(37(15-24)62-5)63-45(60)47-32-9-7-8-28-31(32)22-52(44(28)59)33-12-13-38(56)48-42(33)57/h7-11,14-18,23,33,54-55H,6,12-13,19-22H2,1-5H3,(H,46,58)(H,47,60)(H,48,56,57).

What are the key properties of [4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-1,3-dihydroisoindol-2-yl]methyl]-2,6-dimethoxyphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?

[4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-1,3-dihydroisoindol-2-yl]methyl]-2,6-dimethoxyphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate has a molecular weight of 858.91 g/mol, XLogP of 5.12, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-1,3-dihydroisoindol-2-yl]methyl]-2,6-dimethoxyphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate is sourced from PubChem (CID 136625962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).